1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one

C16H20ClN3OS — CID 2746594

IUPAC1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C16H20ClN3OS/c1-16(2,3)14(21)19-6-8-20(9-7-19)15-18-12-5-4-11(17)10-13(12)22-15/h4-5,10H,6-9H2,1-3H3
InChIKeyNSNDLPGVKNDSNR-UHFFFAOYSA-N
MW337.88 g/mol
LogP3.64
Rot. Bonds1

About 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one

1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 2746594) has the molecular formula C16H20ClN3OS and a molecular weight of 337.88 g/mol. Its IUPAC name is 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID2746594
Molecular FormulaC16H20ClN3OS
Molecular Weight337.88 g/mol
Exact Mass337.10
IUPAC Name1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C16H20ClN3OS/c1-16(2,3)14(21)19-6-8-20(9-7-19)15-18-12-5-4-11(17)10-13(12)22-15/h4-5,10H,6-9H2,1-3H3
InChIKeyNSNDLPGVKNDSNR-UHFFFAOYSA-N
XLogP3.64
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.88
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one with MolForge

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Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
CID 959639
N-(6-chloro-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 673490
N-(6-Chloro-benzothiazol-2-yl)-2-morpholin-4-yl-acetamide
CID 6489804
N,N'-bis(6-chloro-1,3-benzothiazol-2-yl)-N,N'-dimethylethane-1,2-diamine
CID 44441074
6-Chloro-2-(4-(methylsulfonyl)piperazin-1-yl)benzo[d]thiazole
CID 2746598
N-(6-chloro-1,3-benzothiazol-2-yl)-2-methylcyclopropanecarboxamide
CID 3551308
1-[4-(6-Ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 7538937
1-[4-(6-Ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 7538944
1-[4-(6-Chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 7539094
1-[4-(6-Fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one
CID 7539142
[4-(1,3-Benzothiazol-2-yl)piperazino](4-chlorophenyl)methanone
CID 1484935
6-Chloro-2-(piperidin-1-yl)benzo[d]thiazole
CID 2741379

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 2746594) is 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1.
What is the InChIKey of 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is NSNDLPGVKNDSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3OS/c1-16(2,3)14(21)19-6-8-20(9-7-19)15-18-12-5-4-11(17)10-13(12)22-15/h4-5,10H,6-9H2,1-3H3.
What are the key properties of 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 337.88 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 2746594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).